2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one

C15H11NO3S — CID 155188011

IUPAC2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one
SMILESCOc1ccc(Sc2nc3ccccc3c(=O)o2)cc1
InChIInChI=1S/C15H11NO3S/c1-18-10-6-8-11(9-7-10)20-15-16-13-5-3-2-4-12(13)14(17)19-15/h2-9H,1H3
InChIKeyZXJULEMTEHAVPC-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.35
Rot. Bonds3

About 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one

2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one (PubChem CID 155188011) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one
PubChem CID155188011
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one
SMILESCOc1ccc(Sc2nc3ccccc3c(=O)o2)cc1
InChIInChI=1S/C15H11NO3S/c1-18-10-6-8-11(9-7-10)20-15-16-13-5-3-2-4-12(13)14(17)19-15/h2-9H,1H3
InChIKeyZXJULEMTEHAVPC-UHFFFAOYSA-N
XLogP3.35
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one (CID 155188011) is 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one is COc1ccc(Sc2nc3ccccc3c(=O)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one?
The InChIKey is ZXJULEMTEHAVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-18-10-6-8-11(9-7-10)20-15-16-13-5-3-2-4-12(13)14(17)19-15/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one?
2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one has a molecular weight of 285.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 155188011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).